Ce(IO3)2F2·H2O: The First Rare Earth Iodate Fluoride with Large Second Harmonic Generation Response

摘要： The first rare earth iodate fluoride, Ce(IO3)2F2·H2O, has been synthesized via hydrothermal method. In the structure, the CeO5F4 polyhedra connect with isolated IO3 groups to form one-dimensional infinite 1∞[Ce(IO3)2F2] chains, which interconnect with each other by weak hydrogen bond to construct the whole structure. Ce(IO3)2F2·H2O produces a large second harmonic generation response, which is 3 times that of KDP. Theoretical calculations using density functional theory and dipole moments were executed to illustrate the relationships between the structure and the properties. The results show that Ce(IO3)2F2·H2O is a new iodate fluoride with novel structure and has potential applications in the field of nonlinear optics.